Crystallography Open Database

Information card for entry 4027464

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Structure parameters

Formula	C25 H25 Cl N2 O3
Calculated formula	C25 H25 Cl N2 O3
SMILES	Clc1ccc(Nc2c(n(c3c2C(=O)CC(C3)(C)C)CC(=O)O)c2ccc(cc2)C)cc1
Title of publication	Allylic Amination and N-Arylation-Based Domino Reactions Providing Rapid Three-Component Strategies to Fused Pyrroles with Different Substituted Patterns
Authors of publication	Bo Jiang; Ying Li; Man-Su Tu; Shu-Liang Wang; Shu-Jiang Tu; Guigen Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7497 - 7505
a	6.562 ± 0.0008 Å
b	15.7896 ± 0.0016 Å
c	22.268 ± 0.002 Å
α	90°
β	93.484 ± 0.001°
γ	90°
Cell volume	2303 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1705
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027464.cif
178453	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027464.cif
81546	2013-04-15	cif/ Adding structures of 4027464 via cif-deposit CGI script.	4027464.cif